! Pwscf input file created with ciftopw.py ! Compound: CaGa3Co2 &control calculation = 'bands' prefix = 'CaGa3Co2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.8450241282512962 celldm(2) = 1.0000000000000002 celldm(3) = 0.8319882615629506 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2169834407244411 nat = 12 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Co 58.9332 Co.rel-pbe-oncvpsp.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 326 0.00000000 0.00000000 0.00000000 1.0 0.01245006 0.01245006 0.00000000 1.0 0.02490012 0.02490012 0.00000000 1.0 0.03735018 0.03735018 0.00000000 1.0 0.04980023 0.04980023 0.00000000 1.0 0.06225029 0.06225029 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